(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H18N2O2 — CID 121278087

IUPAC(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(ccn4C)c3)c2O1
InChIInChI=1S/C19H18N2O2/c1-12-10-18(22)20-16-5-3-4-15(19(16)23-12)13-6-7-17-14(11-13)8-9-21(17)2/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyDOTMKDAELMBOOD-GFCCVEGCSA-N
MW306.37 g/mol
LogP3.95
Rot. Bonds1

About (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278087) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278087
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(ccn4C)c3)c2O1
InChIInChI=1S/C19H18N2O2/c1-12-10-18(22)20-16-5-3-4-15(19(16)23-12)13-6-7-17-14(11-13)8-9-21(17)2/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m1/s1
InChIKeyDOTMKDAELMBOOD-GFCCVEGCSA-N
XLogP3.95
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1,2-dimethylindol-5-yl)methyl]-2-phenoxypropanamide
CID 4200910
N-(2-ethoxybenzyl)-3-(1-methyl-1H-indol-3-yl)propanamide
CID 4429356
3-(1-ethyl-1H-indol-3-yl)-N-(2-methoxybenzyl)propanamide
CID 16019095
4-{2-[3-[1-(alpha-Propylbenzyl)indol-5-yl]isocrotonoylamino]phenoxy}butyric acid
CID 9983825
4-[2-[[(E)-3-[1-(3-methyl-1-phenylbutyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 9984309
4-{2-[3-[1-(3-Methy-2-butenyl)indol-5-yl]isocrotonoyl amino]phenoxy}butyric acid
CID 10026587
4-[2-[[(E)-3-(1-hexan-3-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 10027357
4-[2-[[(E)-3-(1-pentylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 10049335
4-{2-[3-[1-(1-Methylbutyl)indol-5-yl]isocrotonoylamino]phenoxy}butyric acid
CID 10049336
4-{2-[3-(1-Benzylindol-5-yl)isocrotonoyl amino]phenoxy}butyric acid
CID 10050299
4-{2-[3-(1-Heptylindol-5yl)isocrotonoylamino]phenoxy}butyric acid
CID 10050683
4-(2-{(E)-3-[1-(1-Propyl-pentyl)-1H-indol-5-yl]-but-2-enoylamino}-phenoxy)-butyric acid
CID 10051264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278087) is (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(ccn4C)c3)c2O1.
What is the InChIKey of (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is DOTMKDAELMBOOD-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-12-10-18(22)20-16-5-3-4-15(19(16)23-12)13-6-7-17-14(11-13)8-9-21(17)2/h3-9,11-12H,10H2,1-2H3,(H,20,22)/t12-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 306.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(1-methylindol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).